4994-0414 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-phenylmethylidene]hydrazino}ethyl cyanide

4994-0414 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-phenylmethylidene]hydrazino}ethyl cyanide
4994-0414 Screening compound: 2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-phenylmethylidene]hydrazino}ethyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4994-0414
2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-phenylmethylidene]hydrazino}ethyl cyanide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4994-0414

Molecular Formula

C17H14N4O2S (C17 H14 N4 O2 S)

Compound Name

2-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-1-phenylmethylidene]hydrazino}ethyl cyanide

IUPAC name

3-[(2E)-1-(11-dioxo-1lambda62-benzothiazol-3-yl)-2-(phenylmethylidene)hydrazin-1-yl]propanenitrile

SMILES

N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C/c1ccccc1

InChI

InChI=1S/C17H14N4O2S/c18-11-6-12-21(19-13-14-7-2-1-3-8-14)17-15-9-4-5-10-16(15)24(22,23)20-17/h1-5,7-10,13H,6,12H2

InChI Key

FJGYFCWNGVWZEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01445996

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.595

Distribution Coefficient, logD

1.595

Water Solubility, LogSw

-2.45

Polar Surface Area

68.665

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

1.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

References: we are preparing a list of scientific research reports with 4994-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4994-0414?
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What is the minimum amount of 4994-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4994-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4994-0414
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4994-0414 available by request